4-(furan-2-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 856106
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ccc(c2occc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H14N4O3/c1-9(13-17-15(21)19-18-13)16-14(20)11-6-4-10(5-7-11)12-3-2-8-22-12/h2-9H,1H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: LXTAFQLIRGEKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-yl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(furan-2-yl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-(2-furyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.38245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4647428
• LogD (pH = 7.4): 1.4256378
• Log P: 1.4652691
• 摩尔折射率: 78.6606 cm^3
• 极化性: 30.701208 Å^3
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.84
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4